N,N,2-trimethyl-5-nitroaniline

• ChemBase ID: 237296
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: [N+](=O)(c1cc(N(C)C)c(cc1)C)[O-]
• Canonical SMILES: CN(c1cc(ccc1C)[N+](=O)[O-])C
• InChI: InChI=1S/C9H12N2O2/c1-7-4-5-8(11(12)13)6-9(7)10(2)3/h4-6H,1-3H3
• InChIKey: BYNBHYLLYPVADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,2-trimethyl-5-nitroaniline
• IUPAC Traditional name: N,N,2-trimethyl-5-nitroaniline
• Synonyms: N,N,2-trimethyl-5-nitroaniline

Database IDs

• MDL Number: MFCD00731064
• PubChem SID: 164293206
• PubChem CID: 17750916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5342126
• LogD (pH = 7.4): 2.5346892
• Log P: 2.5346951
• Molar Refractivity: 52.8525 cm^3
• Polarizability: 18.78258 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.915

Product Information

• Purity: 95%